1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one

• ChemBase编号: 626691
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(C(=O)N(CC1)CC)C)C(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C16H27N3O3/c1-3-17-11-12-19(13(2)16(17)22)15(21)8-10-18-9-6-4-5-7-14(18)20/h13H,3-12H2,1-2H3
• InChIKey: XPAUCFOOGLIBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
• IUPAC传统名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
• 别名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2389504
• LogD (pH = 7.4): -0.23895027
• Log P: -0.23895027
• 摩尔折射率: 83.7299 cm^3
• 极化性: 32.40523 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.89
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4